MMsINC Database Search


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MMsINC code: MMs01622462

Type: Neutral
Formula: C₂₁H₁₄Cl₂O₄

SMILES:

Clc1cc(Cl)ccc1C(=O)COC(=O)c1ccc(Oc2ccccc2)cc1

InChI:

InChI=1/C21H14Cl2O4/c22-15-8-11-18(19(23)12-15)20(24)13-26-21(25)14-6-9-17(10-7-14)27-16-4-2-1-3-5-16/h1-12H,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.982 kcal/mol

Physical Properties
Molecular Weight: 401.245 g/mol	logS: -7.11715	SlogP: 5.8254	Reactive groups: 0

Topological Properties
Globularity: 0.0360476	Sterimol/B1: 2.72404	Sterimol/B2: 3.84962	Sterimol/B3: 4.90487
Sterimol/B4: 5.71872	Sterimol/L: 21.9479

Surface and Volume Properties
Accessible surface: 652.114	Positive charged surface: 292.144	Negative charged surface: 359.97	Volume: 349.875
Hydrophobic surface: 587.867	Hydrophilic surface: 64.247

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.